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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -169.6660654 | -170.0803526 | 0.4142872 | 0.0000000 | 170.0803526 | ||||||
cm-1 | 10855.9 | 10494.3 | 361.6 | ||||||||
eV | -4616.848 | 1.346 | -4615.502 | -4628.122 | 1.301 | -4626.821 | 11.273 | 0.045 | 11.318 | 0.000 | 4628.122 |